N-(4-fluorophenyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 355343
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(F)cc3)CNCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCNCC1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O2/c1-3-9-24-12-16(13(2)23-24)19(27)25-10-8-21-11-17(25)18(26)22-15-6-4-14(20)5-7-15/h4-7,12,17,21H,3,8-11H2,1-2H3,(H,22,26)
• InChIKey: HKHZSELIOAUGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.897297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13066353
• LogD (pH = 7.4): 1.274626
• Log P: 1.4408139
• 摩尔折射率: 112.7763 cm^3
• 极化性: 37.69162 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5